(3aS,7aR)-5-methyl-2-[2-(methylsulfanyl)benzoyl]-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

• ChemBase编号: 731061
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: [C@]12(CN(C(=O)c3c(SC)cccc3)C[C@@H]1CCN(C2)C)C(=O)O
• Canonical SMILES: CSc1ccccc1C(=O)N1C[C@H]2[C@@](C1)(CN(CC2)C)C(=O)O
• InChI: InChI=1S/C17H22N2O3S/c1-18-8-7-12-9-19(11-17(12,10-18)16(21)22)15(20)13-5-3-4-6-14(13)23-2/h3-6,12H,7-11H2,1-2H3,(H,21,22)/t12-,17-/m0/s1
• InChIKey: RCNUBVLGHXXCOS-SJCJKPOMSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,7aR)-5-methyl-2-[2-(methylsulfanyl)benzoyl]-octahydro-1H-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
• IUPAC传统名: (3aS,7aR)-5-methyl-2-[2-(methylsulfanyl)benzoyl]-hexahydropyrrolo[3,4-c]pyridine-3a-carboxylic acid
• 别名: (3aS*,7aR*)-5-methyl-2-[2-(methylthio)benzoyl]octahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.208357
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1724781
• LogD (pH = 7.4): -1.1762978
• Log P: -1.1713792
• 摩尔折射率: 92.0581 cm^3
• 极化性: 35.218132 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.75
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3